Localised Orbital Bonding Analysis (LOBA) is a quick and easy way to determine oxidation states and understand the bonding in molecular systems. It's available in both Q-Chem (www.q-chem.com) and the MultiWfn package (http://sobereva.com/multiwfn/)
Related publications
Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
Journal of Chemical Theory and Computation
(2018)
14
4629
(doi: 10.1021/acs.jctc.8b00379)
LOBA: A localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst
Physical chemistry chemical physics : PCCP
(2009)
11
11297
(doi: 10.1039/b915364k)
